National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C5H11N (Piperidine)

B3PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3161 -180 A' 3341  
2 A' 3076 129 A' 2947  
3 A' 3066 135 A' 2931  
4 A' 3061 144 A' 2917  
5 A' 2974 82 A' 2892  
6 A' 2969 119 A' 2850  
7 A' 2963 233 A' 2730  
8 A' 1489 13 A' 1476  
9 A' 1475 23 A' 1452  
10 A' 1459 15 A' 1444  
11 A' 1344 -42 A' 1386  
12 A' 1336 -29 A' 1365  
13 A' 1263 -83 A' 1346  
14 A' 1223 -43 A' 1266  
15 A' 1155 -9 A' 1164  
16 A' 1003 -32 A' 1035  
17 A' 956 -50 A' 1006  
18 A' 926 20 A' 906  
19 A' 821 -32 A' 853  
20 A' 790 -32 A' 822  
21 A' 738 -5 A' 743  
22 A' 507 -39 A' 546  
23 A' 406 -26 A' 432  
24 A' 331 -73 A' 404  
25 A' 214 -32 A' 246  
26 A" 3069 129 A" 2940  
27 A" 3060 158 A" 2902  
28 A" 2969 119 A" 2850  
29 A" 2962 159 A" 2803  
30 A" 1476 8 A" 1468  
31 A" 1459 -1 A" 1460  
32 A" 1427 -9 A" 1436  
33 A" 1351 19 A" 1332  
34 A" 1326 8 A" 1318  
35 A" 1287 2 A" 1285  
36 A" 1239 -19 A" 1258  
37 A" 1149 -42 A" 1191  
38 A" 1070 -76 A" 1146  
39 A" 1065 -50 A" 1115  
40 A" 1024 -28 A" 1052  
41 A" 901 -63 A" 964  
42 A" 846 -28 A" 874  
43 A" 770 -40 A" 810  
44 A" 412 -33 A" 445  
45 A" 200 -54 A" 254  
The calculated vibrational frequencies were scaled by 0.885

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.